Project name: 329602d78ad54f7

Status: done

Started: 2026-05-24 13:55:22
Chain sequence(s) H: EVQLVESGGGLVQPGGSLRLSCAASGFSFGDSDMAWVRQAPGKGLEWVSRITSDGSSTDYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAKTEELLYQNSIDDWGQGTLVTVSS
input PDB
Selected Chain(s) H
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with H chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/329602d78ad54f7/tmp/folded.pdb                (00:00:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:01)
Show buried residues
Minimal score value
-2.777
Maximal score value
1.871
Average score
-0.6759
Total score value
-81.7899
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 E H -2.0502
2 V H -1.3326
3 Q H -1.2748
4 L H 0.0000
5 V H 1.2185
6 E H 0.0000
7 S H -0.2193
8 G H -0.8033
9 G H 0.0330
10 G H 0.5475
11 L H 1.2961
12 V H 0.0000
13 Q H -1.4556
14 P H -1.6900
15 G H -1.4941
16 G H -1.0878
17 S H -1.3111
18 L H -1.0053
19 R H -2.0724
20 L H 0.0000
21 S H -0.3676
22 C H 0.0000
23 A H -0.0565
24 A H 0.0000
25 S H -0.9786
26 G H -1.2396
27 F H -0.9862
28 S H -1.0429
29 F H 0.0000
30 G H -2.2404
31 D H -2.6490
32 S H 0.0000
33 D H 0.0000
34 M H 0.0000
35 A H 0.0000
36 W H 0.0000
37 V H 0.0000
38 R H 0.0000
39 Q H -0.3220
40 A H -0.9627
41 P H -0.9218
42 G H -1.5628
43 K H -2.0936
44 G H -0.9739
45 L H 0.6005
46 E H -0.2675
47 W H 0.3898
48 V H 0.0000
49 S H 0.0000
50 R H -0.5525
51 I H 0.0000
52 T H -1.2138
52A S H -2.0291
53 D H -2.6268
54 G H -1.5547
55 S H -0.9636
56 S H -0.8705
57 T H -0.7361
58 D H -1.4259
59 Y H -1.3439
60 A H -1.5547
61 D H -2.6118
62 S H -1.7479
63 V H 0.0000
64 K H -2.7770
65 G H -1.7632
66 R H -1.5003
67 F H 0.0000
68 T H -0.9280
69 I H 0.0000
70 S H -0.4774
71 R H -1.2846
72 D H -1.8676
73 N H -2.6643
74 S H -1.8192
75 K H -2.4959
76 N H -1.9692
77 T H 0.0000
78 L H 0.0000
79 Y H -0.4567
80 L H 0.0000
81 Q H -1.1160
82 M H 0.0000
82A N H -1.3924
82B S H -1.2385
82C L H 0.0000
83 R H -2.3511
84 A H -1.7619
85 E H -2.2342
86 D H 0.0000
87 T H -0.4312
88 A H 0.0000
89 V H 0.9173
90 Y H 0.0000
91 Y H 0.6745
92 C H 0.0000
93 A H 0.0000
94 K H 0.0000
95 T H 0.0000
96 E H -1.9031
97 E H -0.9411
98 L H 0.6270
99 L H 1.8710
100 Y H 1.4858
100A Q H -0.1193
100B N H -1.1093
100C S H -0.9592
100D I H -1.0559
101 D H -2.0601
102 D H -1.3687
103 W H -0.2310
104 G H -0.1318
105 Q H -0.6272
106 G H 0.1787
107 T H 0.6299
108 L H 1.5507
109 V H 0.0000
110 T H 0.2654
111 V H 0.0000
112 S H -0.7624
113 S H -0.5849
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.4259 2.6416 View CSV PDB
4.5 -0.4957 2.5714 View CSV PDB
5.0 -0.5776 2.4698 View CSV PDB
5.5 -0.6613 2.3535 View CSV PDB
6.0 -0.7369 2.2622 View CSV PDB
6.5 -0.7959 2.2622 View CSV PDB
7.0 -0.8357 2.2622 View CSV PDB
7.5 -0.8607 2.2622 View CSV PDB
8.0 -0.8747 2.2622 View CSV PDB
8.5 -0.8782 2.2621 View CSV PDB
9.0 -0.8697 2.2621 View CSV PDB